(8aS)-5,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,6-dione

• ChemBase ID: 806217
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C1C[C@]2(C(=C(C1=O)C)CCCC2=O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1C)CCCC2=O)C
• InChI: InChI=1S/C12H16O2/c1-8-9-4-3-5-11(14)12(9,2)7-6-10(8)13/h3-7H2,1-2H3/t12-/m0/s1
• InChIKey: YMSJMUXZPBXLSI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-5,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,6-dione
• IUPAC Traditional name: (8aS)-5,8a-dimethyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
• Synonyms: (S)-5,8A-DIMETHYL-3,4,8,8A-TETRAHYDRO-2H,7H-NAPHTHALENE-1,6-DIONE

Database IDs

• CAS Number: 41722-49-0

CALCULATED PROPERTIES

• Acid pKa: 19.227877
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4701238
• LogD (pH = 7.4): 2.4701238
• Log P: 2.4701238
• Molar Refractivity: 55.0965 cm^3
• Polarizability: 21.276554 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%